N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide

C65H95N21O8 — CID 72708561

About N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide

N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide (PubChem CID 72708561) has the molecular formula C65H95N21O8 and a molecular weight of 1298.61 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide
• PubChem CID: 72708561
• Molecular Formula: C65H95N21O8
• Molecular Weight: 1298.61 g/mol
• Exact Mass: 1297.77
• IUPAC Name: N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide
• SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C65H95N21O8/c1-2-3-4-5-6-28-55(87)74-29-14-13-25-49(56(67)88)81-60(92)53(34-40-37-79-47-23-11-8-19-43(40)47)85-58(90)51(27-17-32-77-65(72)73)83-62(94)54(35-41-38-80-48-24-12-9-20-44(41)48)86-59(91)50(26-16-31-76-64(70)71)82-61(93)52(33-39-36-78-46-22-10-7-18-42(39)46)84-57(89)45(66)21-15-30-75-63(68)69/h7-12,18-20,22-24,36-38,45,49-54,78-80H,2-6,13-17,21,25-35,66H2,1H3,(H2,67,88)(H,74,87)(H,81,92)(H,82,93)(H,83,94)(H,84,89)(H,85,90)(H,86,91)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t45-,49+,50+,51-,52-,53+,54+/m1/s1
• InChIKey: MNPRIXLTPJNRPZ-HLEXEUAUSA-N
• XLogP: 0.69
• TPSA: 513.38 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.61
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide?

The IUPAC name of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide (CID 72708561) is N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide.

What is the SMILES notation for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide?

The canonical SMILES for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide is CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide?

The InChIKey is MNPRIXLTPJNRPZ-HLEXEUAUSA-N. The full InChI is InChI=1S/C65H95N21O8/c1-2-3-4-5-6-28-55(87)74-29-14-13-25-49(56(67)88)81-60(92)53(34-40-37-79-47-23-11-8-19-43(40)47)85-58(90)51(27-17-32-77-65(72)73)83-62(94)54(35-41-38-80-48-24-12-9-20-44(41)48)86-59(91)50(26-16-31-76-64(70)71)82-61(93)52(33-39-36-78-46-22-10-7-18-42(39)46)84-57(89)45(66)21-15-30-75-63(68)69/h7-12,18-20,22-24,36-38,45,49-54,78-80H,2-6,13-17,21,25-35,66H2,1H3,(H2,67,88)(H,74,87)(H,81,92)(H,82,93)(H,83,94)(H,84,89)(H,85,90)(H,86,91)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t45-,49+,50+,51-,52-,53+,54+/m1/s1.

What are the key properties of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide?

N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide has a molecular weight of 1298.61 g/mol, XLogP of 0.69, 42 rotatable bonds, 18 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide is sourced from PubChem (CID 72708561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).